MolCompass: multi-tool for the navigation in chemical space and visual validation of QSAR/QSPR models

The exponential growth of data is challenging for humans because their ability to analyze data is limited. Especially in chemistry, there is a demand for tools that can visualize molecular datasets in a convenient graphical way. We propose a new, ready-to-use, multi-tool, and open-source framework f...

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Vydáno v:	Journal of cheminformatics Ročník 16; číslo 1; s. 98 - 13
Hlavní autor:	Sosnin, Sergey
Médium:	Journal Article
Jazyk:	angličtina
Vydáno:	Cham Springer International Publishing 12.08.2024 BioMed Central Ltd Springer Nature B.V BMC
Témata:	Accessibility Analysis Applicability domain Chemical compounds Chemical space visualization Chemistry Chemistry and Materials Science Chemistry, Organic Chemoinformatics Clustering Computational Biology/Bioinformatics Computer Applications in Chemistry Data analysis Datasets Demand analysis Documentation and Information in Chemistry Graph representations Improving Reproducibility and Reusability in the Journal of Cheminformatics Informatics Methods Neural networks Open source software QSAR/QSPR modelling Software Source code Structure-activity relationships Structure-activity relationships (Biochemistry) Theoretical and Computational Chemistry Visual validation Visualization Austria Chemical space visualization QSAR/QSPR modelling Clustering Chemoinformatics Applicability domain Visual validation
ISSN:	1758-2946, 1758-2946
On-line přístup:	Získat plný text
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